2 papers
q-bio.BM2025
Sesame: Opening the door to protein pockets
Raúl Miñán, Carles Perez-Lopez, Javier Iglesias +2
Molecular docking is a cornerstone of drug discovery, relying on high-resolution ligand-bound structures to achieve accurate predictions. However, obtaining these structures is oft…
q-bio.BM2024
GeoDirDock: Guiding Docking Along Geodesic Paths
Raúl Miñán, Javier Gallardo, Álvaro Ciudad +1
This work introduces GeoDirDock (GDD), a novel approach to molecular docking that enhances the accuracy and physical plausibility of ligand docking predictions. GDD guides the deno…